tert-butyl 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate

C26H32BrClFN5O4 — CID 158826744

About tert-butyl 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate

tert-butyl 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate (PubChem CID 158826744) has the molecular formula C26H32BrClFN5O4 and a molecular weight of 612.93 g/mol. Its IUPAC name is tert-butyl 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate
• PubChem CID: 158826744
• Molecular Formula: C26H32BrClFN5O4
• Molecular Weight: 612.93 g/mol
• Exact Mass: 611.13
• IUPAC Name: tert-butyl 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate
• SMILES: CN1CCC[C@H]1COc1nc2c(F)c(Br)c(Cl)cc2c2c1NC(=O)C1(CCN(C(=O)OC(C)(C)C)CC1)N2
• InChI: InChI=1S/C26H32BrClFN5O4/c1-25(2,3)38-24(36)34-10-7-26(8-11-34)23(35)31-21-20(32-26)15-12-16(28)17(27)18(29)19(15)30-22(21)37-13-14-6-5-9-33(14)4/h12,14,32H,5-11,13H2,1-4H3,(H,31,35)/t14-/m0/s1
• InChIKey: IWNXRSHQNBSPTA-AWEZNQCLSA-N
• XLogP: 5.40
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.93
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate?

The IUPAC name of tert-butyl 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate (CID 158826744) is tert-butyl 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate is CN1CCC[C@H]1COc1nc2c(F)c(Br)c(Cl)cc2c2c1NC(=O)C1(CCN(C(=O)OC(C)(C)C)CC1)N2.

What is the InChIKey of tert-butyl 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate?

The InChIKey is IWNXRSHQNBSPTA-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H32BrClFN5O4/c1-25(2,3)38-24(36)34-10-7-26(8-11-34)23(35)31-21-20(32-26)15-12-16(28)17(27)18(29)19(15)30-22(21)37-13-14-6-5-9-33(14)4/h12,14,32H,5-11,13H2,1-4H3,(H,31,35)/t14-/m0/s1.

What are the key properties of tert-butyl 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate?

tert-butyl 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate has a molecular weight of 612.93 g/mol, XLogP of 5.40, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-bromo-9-chloro-7-fluoro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-oxospiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 158826744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).